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A Perspective on Quantum Computing Applications in Quantum Chemistry Using 25-100 Logical Qubits.

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Early fault-tolerant quantum computers could revolutionize quantum chemistry simulations. This technology offers unique strategies for complex chemical problems, driving scientific discovery and societal impact.

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Area of Science:

  • Quantum Computing
  • Quantum Chemistry

Background:

  • Simulating quantum systems classically requires exponential resources.
  • Quantum chemistry is a prime area for quantum computation due to its complexity.

Purpose of the Study:

  • Identify use cases for early fault-tolerant quantum computers (25-100 logical qubits).
  • Explore quantum advantage in quantum chemistry.
  • Outline strategies for practical quantum utility.

Main Methods:

  • Focus on scientifically meaningful applications.
  • Leverage distinct quantum strategies like phase estimation and quantum dynamics simulation.
  • Address challenging problems such as multireference charge-transfer and conical-intersection states.

Main Results:

  • Early quantum devices can tackle problems intractable for classical solvers.
  • Quantum computing offers qualitatively distinct simulation strategies.
  • Identified opportunities in algorithm and software design for quantum chemistry.

Conclusions:

  • Early fault-tolerant quantum computers hold significant potential for quantum chemistry.
  • Quantum acceleration is feasible for specific chemical problems.
  • Strategic roadmaps and collaboration are key to advancing quantum utility.